CID 2733321

1,8-diisocyanatooctane

Structural Information

Molecular Formula
C10H16N2O2
SMILES
C(CCCCN=C=O)CCCN=C=O
InChI
InChI=1S/C10H16N2O2/c13-9-11-7-5-3-1-2-4-6-8-12-10-14/h1-8H2
InChIKey
QUPKOUOXSNGVLB-UHFFFAOYSA-N
Compound name
1,8-diisocyanatooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17225
Patents

196.12119 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 143.7
[M+Na]+ 219.11041 149.6
[M-H]- 195.11391 146.1
[M+NH4]+ 214.15501 163.8
[M+K]+ 235.08435 148.6
[M+H-H2O]+ 179.11845 137.1
[M+HCOO]- 241.11939 172.5
[M+CH3COO]- 255.13504 193.4
[M+Na-2H]- 217.09586 150.3
[M]+ 196.12064 148.7
[M]- 196.12174 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe